Chlorophellin A

Details

• Internal ID: 457ff20d-1393-45f0-9f18-ab8f6105fd8e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol
• SMILES (Canonical): COC1=C(C(=C(C(=C1Cl)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)Cl)O)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)Cl
• SMILES (Isomeric): COC1=C(C(=C(C(=C1Cl)OC2=C(C(=C(C(=C2Cl)Cl)OC)Cl)Cl)O)OC3=C(C(=C(C(=C3Cl)Cl)OC)Cl)Cl)Cl
• InChI: InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-12(30)17(35-3)13(31)21(14(20)32)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3
• InChI Key: DBFCBVBEEPJOAX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₀Cl₁₀O₆
• Molecular Weight: 712.80 g/mol
• Exact Mass: 711.730365 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 11.54
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHLOROPHELLIN A
• CHEMBL496453
• CHEBI:215032
• 3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.6379	63.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8302	83.02%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9042	90.42%
P-glycoprotein inhibitior	-	0.4426	44.26%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.5858	58.58%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.6648	66.48%
CYP3A4 inhibition	-	0.7709	77.09%
CYP2C9 inhibition	-	0.8418	84.18%
CYP2C19 inhibition	+	0.7558	75.58%
CYP2D6 inhibition	-	0.8882	88.82%
CYP1A2 inhibition	+	0.6172	61.72%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	+	0.6590	65.90%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6557	65.57%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9713	97.13%
Eye irritation	-	0.7353	73.53%
Skin irritation	-	0.6715	67.15%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4804	48.04%
Micronuclear	-	0.5367	53.67%
Hepatotoxicity	+	0.6909	69.09%
skin sensitisation	-	0.7821	78.21%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5927	59.27%
Acute Oral Toxicity (c)	III	0.5931	59.31%
Estrogen receptor binding	+	0.7957	79.57%
Androgen receptor binding	-	0.8659	86.59%
Thyroid receptor binding	+	0.7436	74.36%
Glucocorticoid receptor binding	+	0.7132	71.32%
Aromatase binding	+	0.5730	57.30%
PPAR gamma	+	0.7378	73.78%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.53%	98.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.06%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	81.37%	91.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44587461
• LOTUS: LTS0264596
• wikiData: Q77497697